Magnetic properties of a fourfold degenerate state: Np4+ ion diluted in Cs2ZrCl6 crystal

Dayán Páez Hernández, Hélène Bolvin

Resultado de la investigación: Article

13 Citas (Scopus)

Resumen

The magnetic properties of the octahedral cluster NpCl62- diluted in Cs2ZrCl6 crystal have been calculated using a first principle method, SO-CASPT2. The spin Hamiltonian parameters modeling the fourfold degenerate ground state are extracted from calculations according to a first principle procedure. The agreement with the model parameters issued from experimental EPR data is good. The spin and orbital contributions to the model parameters are evaluated. Calculations are compared to crystal field theory at the different steps of calculations: while this theory is a very good framework to explain the main magnetic behavior, it is shown that it is not able to render precisely all the small effects.

Idioma originalEnglish
Páginas (desde-hasta)74-80
Número de páginas7
PublicaciónJournal of Electron Spectroscopy and Related Phenomena
Volumen194
DOI
EstadoPublished - 2014

Huella dactilar

Magnetic properties
Ions
magnetic properties
Crystals
crystals
Hamiltonians
ions
Ground state
crystal field theory
Paramagnetic resonance
orbitals
ground state

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Radiation

Citar esto

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abstract = "The magnetic properties of the octahedral cluster NpCl62- diluted in Cs2ZrCl6 crystal have been calculated using a first principle method, SO-CASPT2. The spin Hamiltonian parameters modeling the fourfold degenerate ground state are extracted from calculations according to a first principle procedure. The agreement with the model parameters issued from experimental EPR data is good. The spin and orbital contributions to the model parameters are evaluated. Calculations are compared to crystal field theory at the different steps of calculations: while this theory is a very good framework to explain the main magnetic behavior, it is shown that it is not able to render precisely all the small effects.",
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T1 - Magnetic properties of a fourfold degenerate state

T2 - Np4+ ion diluted in Cs2ZrCl6 crystal

AU - Hernández, Dayán Páez

AU - Bolvin, Hélène

PY - 2014

Y1 - 2014

N2 - The magnetic properties of the octahedral cluster NpCl62- diluted in Cs2ZrCl6 crystal have been calculated using a first principle method, SO-CASPT2. The spin Hamiltonian parameters modeling the fourfold degenerate ground state are extracted from calculations according to a first principle procedure. The agreement with the model parameters issued from experimental EPR data is good. The spin and orbital contributions to the model parameters are evaluated. Calculations are compared to crystal field theory at the different steps of calculations: while this theory is a very good framework to explain the main magnetic behavior, it is shown that it is not able to render precisely all the small effects.

AB - The magnetic properties of the octahedral cluster NpCl62- diluted in Cs2ZrCl6 crystal have been calculated using a first principle method, SO-CASPT2. The spin Hamiltonian parameters modeling the fourfold degenerate ground state are extracted from calculations according to a first principle procedure. The agreement with the model parameters issued from experimental EPR data is good. The spin and orbital contributions to the model parameters are evaluated. Calculations are compared to crystal field theory at the different steps of calculations: while this theory is a very good framework to explain the main magnetic behavior, it is shown that it is not able to render precisely all the small effects.

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DO - 10.1016/j.elspec.2014.03.002

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EP - 80

JO - Journal of Electron Spectroscopy and Related Phenomena

JF - Journal of Electron Spectroscopy and Related Phenomena

SN - 0368-2048

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